3-(3,4-Dimethoxyphenyl)-7-[2-(4-ethyl-1-piperazinyl)ethoxy]-2-methyl-4H-chromen-4-one
CCN1CCN(CC1)CCOc2ccc3c(c2)oc(c(c3=O)c4ccc(c(c4)OC)OC)C
InChI=1S/C26H32N2O5/c1-5-27-10-12-28(13-11-27)14-15-32-20-7-8-21-23(17-20)33-18(2)25(26(21)29)19-6-9-22(30-3)24(16-19)31-4/h6-9,16-17H,5,10-15H2,1-4H3
UEDGADCQNMKJIM-UHFFFAOYSA-N
CSID:17486440, http://www.chemspider.com/Chemical-Structure.17486440.html (accessed 02:00, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.89 (Adapted Stein & Brown method) Melting Pt (deg C): 237.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 142.3 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1334.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.440E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -15.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3025 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5334 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7314 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0207 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0912 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 17.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 8.81E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 485.0561 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.877 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.875000 E-17 cm3/molecule-sec Half-Life = 0.064 Days (at 7E11 mol/cm3) Half-Life = 1.539 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1329 Log Koc: 3.123 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.114 (BCF = 13) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 1.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.984E+013 hours (3.327E+012 days) Half-Life from Model Lake : 8.71E+014 hours (3.629E+013 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.19e-008 0.394 1000 Water 14.8 4.32e+003 1000 Soil 85.1 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 4.17e+003 hr
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